Benzoic acid, 4-methoxy-, heptyl ester

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  • Identifiers

    CAS number
    5452-08-4

    Molecular formula
    C15H22O3

    SMILES
    CCCCCCCOC(=O)C1=CC=C(C=C1)OC

  • Odor profile

    Fragrance
    Floral 78.48%
    Balsamic 66.49%
    Sweet 65.7%
    Green 60.77%
    Herbal 59.14%
    Fruity 45.99%
    Fresh 42.84%
    Spicy 38.77%
    Jasmin 37.48%
    Woody 33.84%

     

    Flavor
    Balsam 56.24%
    Fruity 43.17%
    Green 40.71%
    Herbal 39.18%
    Waxy 38.19%
    Floral 38.08%
    Woody 34.04%
    Oily 33.32%
    Amber 30.37%
    Jasmin 28.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    7.38 (neutral)

    Molecular weight
    250.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point

    • 145.95 ˚C est.

  • Synonyms

    • Benzoic acid, 4-methoxy-, heptyl ester
    • p-Methoxybenzoic acid, heptyl ester
    • 5452-08-4
    • DTXSID20281536
    • Heptyl 4-methoxybenzoate #
    • SCHEMBL14373970
    • DTXCID30232690
    • NSC21902
    • NSC-21902

  • Applications

    Benzoic acid, 4-methoxy-, heptyl ester (CAS 5452-08-4) is primarily used as a fragrance ingredient and fixative in perfumery and cosmetic formulations, contributing a resinous, floral-scented profile and helping to moderate volatility. It is also employed as a plasticizer or processing aid in coatings, inks, and adhesives, improving flexibility and film formation. In industrial manufacturing it can serve as an intermediate for synthesizing other anisate derivatives used in specialty fragrance applications. In household products and air fresheners it functions as a fragrance additive for lasting scent. Additionally, it may be evaluated for use in polymer formulations as a processing helper, subject to local regulations and formulation compatibility.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1265.88
    methanol 1894.47
    isopropanol 676.45
    water 0.12
    ethyl acetate 3589.6
    n-propanol 1049.08
    acetone 4335.59
    n-butanol 877.0
    acetonitrile 3094.41
    DMF 4036.12
    toluene 1329.57
    isobutanol 679.52
    1,4-dioxane 2112.49
    methyl acetate 2357.5
    THF 2719.99
    2-butanone 2848.23
    n-pentanol 578.72
    sec-butanol 753.08
    n-hexane 61.26
    ethylene glycol 137.41
    NMP 3263.11
    cyclohexane 172.12
    DMSO 6395.38
    n-butyl acetate 1369.71
    n-octanol 142.29
    chloroform 6763.74
    n-propyl acetate 1512.76
    acetic acid 1688.36
    dichloromethane 9402.58
    cyclohexanone 3590.32
    propylene glycol 233.17
    isopropyl acetate 1495.83
    DMAc 2624.35
    2-ethoxyethanol 1202.96
    isopentanol 718.44
    n-heptane 22.52
    ethyl formate 1135.92
    1,2-dichloroethane 7491.58
    n-hexanol 389.87
    2-methoxyethanol 1959.37
    isobutyl acetate 709.03
    tetrachloromethane 628.67
    n-pentyl acetate 688.22
    transcutol 5262.15
    n-heptanol 156.07
    ethylbenzene 431.92
    MIBK 1060.33
    2-propoxyethanol 927.59
    tert-butanol 910.84
    MTBE 1394.77
    2-butoxyethanol 474.89
    propionic acid 1211.81
    o-xylene 567.08
    formic acid 507.77
    diethyl ether 2510.47
    m-xylene 619.2
    p-xylene 517.68
    chlorobenzene 2168.09
    dimethyl carbonate 926.98
    n-octane 9.99
    formamide 1550.53
    cyclopentanone 3942.86
    2-pentanone 2412.7
    anisole 1110.81
    cyclopentyl methyl ether 1845.89
    gamma-butyrolactone 4146.52
    1-methoxy-2-propanol 1330.91
    pyridine 3394.31
    3-pentanone 1927.18
    furfural 2827.76
    n-dodecane 8.89
    diethylene glycol 639.01
    diisopropyl ether 412.83
    tert-amyl alcohol 874.85
    acetylacetone 2657.89
    n-hexadecane 11.24
    acetophenone 1116.45
    methyl propionate 2469.54
    isopentyl acetate 1033.96
    trichloroethylene 11378.31
    n-nonanol 139.59
    cyclohexanol 995.28
    benzyl alcohol 761.27
    2-ethylhexanol 258.58
    isooctanol 150.54
    dipropyl ether 454.11
    1,2-dichlorobenzene 1803.52
    ethyl lactate 447.67
    propylene carbonate 1705.16
    n-methylformamide 2172.42
    2-pentanol 599.15
    n-pentane 51.82
    1-propoxy-2-propanol 668.17
    1-methoxy-2-propyl acetate 1185.21
    2-(2-methoxypropoxy) propanol 563.72
    mesitylene 320.18
    ε-caprolactone 2627.93
    p-cymene 179.37
    epichlorohydrin 5616.66
    1,1,1-trichloroethane 3934.17
    2-aminoethanol 424.74
    morpholine-4-carbaldehyde 2315.82
    sulfolane 4967.76
    2,2,4-trimethylpentane 44.53
    2-methyltetrahydrofuran 2275.01
    n-hexyl acetate 768.15
    isooctane 31.38
    2-(2-butoxyethoxy)ethanol 826.55
    sec-butyl acetate 930.87
    tert-butyl acetate 1380.53
    decalin 81.19
    glycerin 364.31
    diglyme 1976.91
    acrylic acid 1142.43
    isopropyl myristate 230.83
    n-butyric acid 1811.87
    acetyl acetate 1666.3
    di(2-ethylhexyl) phthalate 218.01
    ethyl propionate 1280.48
    nitromethane 5357.87
    1,2-diethoxyethane 1583.42
    benzonitrile 1248.84
    trioctyl phosphate 144.21
    1-bromopropane 2690.0
    gamma-valerolactone 3577.18
    n-decanol 96.89
    triethyl phosphate 345.08
    4-methyl-2-pentanol 283.14
    propionitrile 1705.28
    vinylene carbonate 1560.95
    1,1,2-trichlorotrifluoroethane 2908.15
    DMS 932.7
    cumene 224.74
    2-octanol 111.6
    2-hexanone 1236.7
    octyl acetate 299.74
    limonene 294.63
    1,2-dimethoxyethane 1857.18
    ethyl orthosilicate 326.57
    tributyl phosphate 249.49
    diacetone alcohol 1164.15
    N,N-dimethylaniline 553.19
    acrylonitrile 2334.4
    aniline 1509.21
    1,3-propanediol 690.53
    bromobenzene 2539.3
    dibromomethane 5524.29
    1,1,2,2-tetrachloroethane 8004.97
    2-methyl-cyclohexyl acetate 549.5
    tetrabutyl urea 311.94
    diisobutyl methanol 156.28
    2-phenylethanol 546.43
    styrene 735.87
    dioctyl adipate 402.02
    dimethyl sulfate 1571.93
    ethyl butyrate 870.15
    methyl lactate 668.35
    butyl lactate 489.05
    diethyl carbonate 586.64
    propanediol butyl ether 459.03
    triethyl orthoformate 500.74
    p-tert-butyltoluene 161.84
    methyl 4-tert-butylbenzoate 562.96
    morpholine 2906.48
    tert-butylamine 524.56
    n-dodecanol 69.91
    dimethoxymethane 2217.35
    ethylene carbonate 1327.99
    cyrene 556.16
    2-ethoxyethyl acetate 1222.48
    2-ethylhexyl acetate 811.98
    1,2,4-trichlorobenzene 2092.5
    4-methylpyridine 3065.75
    dibutyl ether 387.05
    2,6-dimethyl-4-heptanol 156.28
    DEF 3105.57
    dimethyl isosorbide 1052.38
    tetrachloroethylene 4244.73
    eugenol 530.06
    triacetin 839.58
    span 80 448.35
    1,4-butanediol 263.34
    1,1-dichloroethane 5103.76
    2-methyl-1-pentanol 550.24
    methyl formate 1355.6
    2-methyl-1-butanol 762.74
    n-decane 16.16
    butyronitrile 1468.06
    3,7-dimethyl-1-octanol 208.42
    1-chlorooctane 158.4
    1-chlorotetradecane 51.34
    n-nonane 14.81
    undecane 11.37
    tert-butylcyclohexane 61.22
    cyclooctane 39.85
    cyclopentanol 867.41
    tetrahydropyran 2606.1
    tert-amyl methyl ether 949.76
    2,5,8-trioxanonane 1058.99
    1-hexene 399.26
    2-isopropoxyethanol 765.61
    2,2,2-trifluoroethanol 585.17
    methyl butyrate 1805.4

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction